omega-sulfo-beta-dihydromenaquinone-9

Properties Image MNX_ID MNXM82998 reference chebi:142861 formula C56H81O6S global charge -1 mol weight 882.325 InChIKey YLFBUPJPGZEDIM-HSHHTCJHSA-M InChI InChI=1S/C56H82O6S/c1-42(22-14-24-44(3)26-16-28-46(5)30-18-32-48(7)34-20-36-50(9)41-62-63(59,60)61)21-13-23-43(2)25-15-27-45(4)29-17-31-47(6)33-19-35-49(8)39-40-52-51(10)55(57)53-37-11-12-38-54(53)56(52)58/h11-12,21,24-25,28-29,32,36-39,47H,13-20,22-23,26-27,30-31,33-35,40-41H2,1-10H3,(H,59,60,61)/p-1/b42-21+,43-25+,44-24+,45-29+,46-28+,48-32+,49-39+,50-36+ SMILES CC1=C(C/C=C(\C)CCCC(C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)COS(=O)(=O)[O-])C(=O)C2=C(C=CC=C2)C1=O MNX internals InChI (mnx) InChI=1/C56H82O6S/c1-42(22-14-24-44(3)26-16-28-46(5)30-18-32-48(7)34-20-36-50(9)41-62-63(59,60)61)21-13-23-43(2)25-15-27-45(4)29-17-31-47(6)33-19-35-49(8)39-40-52-51(10)55(57)53-37-11-12-38-54(53)56(52)58/h11-12,21,24-25,28-29,32,36-39,47H,13-20,22-23,26-27,30-31,33-35,40-41H2,1-10H3,(H,59,60,61)/b42-21+,43-25+,44-24+,45-29+,46-28+,48-32+,49-39+,50-36+/t47? SMILES (mnx) [CH3:1]/[C:42](=[CH:21]\[CH2:13][CH2:23]/[C:43]([CH3:2])=[CH:25]/[CH2:15][CH2:27]/[C:45]([CH3:4])=[CH:29]/[CH2:17][CH2:31][CH:47]([CH3:6])[CH2:33][CH2:19][CH2:35]/[C:49]([CH3:8])=[CH:39]/[CH2:40][C:52]1=[C:51]([CH3:10])[C:55](=[O:57])[C:53]2=[CH:37][CH:11]=[CH:12][CH:38]=[C:54]2[C:56]1=[O:58])[CH2:22][CH2:14]/[CH:24]=[C:44](\[CH3:3])[CH2:26][CH2:16]/[CH:28]=[C:46](\[CH3:5])[CH2:30][CH2:18]/[CH:32]=[C:48](\[CH3:7])[CH2:34][CH2:20]/[CH:36]=[C:50](\[CH3:9])[CH2:41][O:62][S:63]([OH:59])(=[O:60])=[O:61]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 1